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PUBCHEM-ZINC06824515

 MMsINC code: MMs03868954
Type: Neutral
Formula: C25H22N2O4
SMILES:   O=C1N(C(=O)C2C1CC(CC2)C)c1ccc(cc1)-c1nc2c(cccc2)c(c1)C(O)=O
InChI:   InChI=1/C25H22N2O4/c1-14-6-11-18-19(12-14)24(29)27(23(18)28)16-9-7-15(8-10-16)22-13-20(25(30)31)17-4-2-3-5-21(17)26-22/h2-5,7-10,13-14,18-19H,6,11-12H2,1H3,(H,30,31)/t14-,18+,19+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=120.301 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 414.461 g/mol  logS: -6.58125  SlogP: 4.5256  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0151458  Sterimol/B1: 1.9982  Sterimol/B2: 4.53527  Sterimol/B3: 5.14481
  Sterimol/B4: 5.58886  Sterimol/L: 20.1466 
 
 Surface and Volume Properties
  Accessible surface: 657.218  Positive charged surface: 378.848  Negative charged surface: 267.087  Volume: 385
  Hydrophobic surface: 469.039  Hydrophilic surface: 188.179
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 0
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Ions/Tautomers related molecules


MMs03868955
PUBCHEM-ZINC06824515